Inorganic Solid Phases

(Pb0.97Ca0.04)(Zn0.91Cu0.51Fe0.59Al0.03)[(AsO4)1.96(SO4)0.01][(OH)0.81(H2O)1.31], Pb(Zn,Fe,Cu)2(AsO4)2(H2O,OH)2 (Cu0.51Zn0.91Fe0.59Pb[AsO4]2[OH]0.6[H2O]1.4) Crystal Structure

General Information

  • Phase Label(s): Cu0.51Zn0.91Fe0.59Pb[AsO4]2[OH]0.6[H2O]1.4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): zincgartrellite
  • Pearson Symbol: aP15
  • Space Group: 2
  • Phase Prototype: Zn2Pb[AsO4]2[H2O]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, hydroxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 49 variables; 238 reflections; F > 4σ(F), R = 0.081; wR = 0.203
  • Sample Detail(s): zincgartrellite sample from Namibia, Tsumeb, Tsumeb mine, electron microprobe analysis, Mössbauer spectroscopy; (Pb0.97Ca0.04)(Zn0.91Cu0.51Fe0.59Al0.03)([AsO4]1.96[SO4]0.01)[OH]0.81[H2O]1.31, powder (determination of cell parameters), single crystal, 0.060×0.055×0.015 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu0.51Zn0.91Fe0.59Pb[AsO4]2[OH]0.6[H2O]1.4
  • Alphabetic Formula: [AsO4]2Cu0.51Fe0.59[H2O]1.4[OH]0.6PbZn0.91
  • Published Formula: (Pb0.97Ca0.04)(Zn0.91Cu0.51Fe0.59Al0.03)[(AsO4)1.96(SO4)0.01][(OH)0.81(H2O)1.31], Pb(Zn,Fe,Cu)2(AsO4)2(H2O,OH)2
  • Refined Formula: As2Cu0.51Fe0.59H3.40O10PbZn0.90
  • Wyckoff Sequence: 2,i6gfa
  • Z Formula Units: 1
  • Density: ρ = 5.36 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1020225

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

    Citation copied